2,4,5-T-sodium , CAS No.13560-99-1

CAS: 13560-99-1 Cat. No.: T1037094 Molecular Weight: 277.46 PubChem CID: 23675787

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-(2,4,5-trichlorophenoxy)acetate
• InChIKey: KXVMKVOQCMSZSZ-UHFFFAOYSA-M
• INCHI: 1S/C8H5Cl3O3.Na/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-].[Na+]
• PubChem CID: 23675787
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 277.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorophenoxyacetates
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorophenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic sodium salt - Organohalogen compound - Organochloride - Organooxygen compound - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorophenoxyacetates. These are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 277.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.912 Da
• Monoisotopic Mass: 275.912 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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